CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108381 (8953)

Formula C₁₇H₂₄N₂O₅S₂

MW 400.51

InChIKey UMNYCEDKFPPMLV-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.8632

PSA 145.2

MR 101.654

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.63299

PM7_Total_Energy_ev -4614.50328

PM7_Electronic_Energy_ev -35889.84082

PM7_Dipole_Debye 6.83968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -1.428

PM7_COSMO_Area_square_ang 397.51

PM7_COSMO_Volue_cubic_ang 471.03

PM7_Electron_Affinity_ev 1.428

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -5.2845

PM7_Electronigativity_ev 5.2845

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 3.620632730455076

OPENEYE_Name 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-propylpentanoate

SMILES c1cc(cc2c1nc(s2)S(=O)(=O)N)OCCOC(=O)C(CCC)CCC

Canonical_SMILES CCCC(C(=O)OCCOc1ccc2c(c1)sc(n2)S(=O)(=O)N)CCC

InChI 1/C17H24N2O5S2/c1-3-5-12(6-4-2)16(20)24-10-9-23-13-7-8-14-15(11-13)25-17(19-14)26(18,21)22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H2,18,21,22)/f/h18H2

InChI_3D 1S/C17H24N2O5S2/c1-3-5-12(6-4-2)16(20)24-10-9-23-13-7-8-14-15(11-13)25-17(19-14)26(18,21)22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H2,18,21,22)

AuxInfo 1/1/N:9,10,11,12,13,14,2,1,15,16,3,17,5,4,6,8,7,19,18,20,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(21,22)/F:m/E:m/CRV:26.6/rA:50nCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;s9;s10;s11;s12;;s15;s8s13s14;s4d7;;d8;;;s5s15;s8s16;s6s7;s7s19d21d22;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;-.0118,5.0058,0;2.9852,6.0146,0;-3.0148,5.9969,0;1.9852,6.0117,0;-2.0148,5.9999,0;.9852,6.0087,0;-1.0148,6.0028,0;-.8705,2.5032,0;-.8734,3.5032,0;-.0148,6.0058,0;2.6938,-.3125,0;5.2858,.5024,0;.8557,4.5083,0;4.2857,1.5024,0;4.2859,-.4976,0;-.8675,1.5032,0;-.8764,4.5032,0;2.6938,1.3169,0;4.2858,.5024,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;2.9867,5.5146,0;2.9837,6.5146,0;3.4852,6.0161,0;-3.0162,6.4969,0;-3.0133,5.4969,0;-3.5148,5.9954,0;1.9837,6.5117,0;1.9867,5.5117,0;-2.0133,5.4999,0;-2.0162,6.4999,0;.9837,6.5087,0;.9867,5.5087,0;-1.0133,5.5028,0;-1.0162,6.5028,0;-1.3705,2.5018,0;-.3705,2.5047,0;-.3734,3.5047,0;-1.3734,3.5018,0;-.0162,6.5058,0;5.5358,.9354,0;5.5358,.0694,0;

Duplicates CHEMBL108381

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108381.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108381.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108381.sdf

Formula	C₁₇H₂₄N₂O₅S₂
MW	400.51
InChIKey	UMNYCEDKFPPMLV-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.8632
PSA	145.2
MR	101.654
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.63299
PM7_Total_Energy_ev	-4614.50328
PM7_Electronic_Energy_ev	-35889.84082
PM7_Dipole_Debye	6.83968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-1.428
PM7_COSMO_Area_square_ang	397.51
PM7_COSMO_Volue_cubic_ang	471.03
PM7_Electron_Affinity_ev	1.428
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-5.2845
PM7_Electronigativity_ev	5.2845
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	3.620632730455076
OPENEYE_Name	2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-propylpentanoate
SMILES	c1cc(cc2c1nc(s2)S(=O)(=O)N)OCCOC(=O)C(CCC)CCC
Canonical_SMILES	CCCC(C(=O)OCCOc1ccc2c(c1)sc(n2)S(=O)(=O)N)CCC
InChI	1/C17H24N2O5S2/c1-3-5-12(6-4-2)16(20)24-10-9-23-13-7-8-14-15(11-13)25-17(19-14)26(18,21)22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H2,18,21,22)/f/h18H2
InChI_3D	1S/C17H24N2O5S2/c1-3-5-12(6-4-2)16(20)24-10-9-23-13-7-8-14-15(11-13)25-17(19-14)26(18,21)22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H2,18,21,22)
AuxInfo	1/1/N:9,10,11,12,13,14,2,1,15,16,3,17,5,4,6,8,7,19,18,20,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(21,22)/F:m/E:m/CRV:26.6/rA:50nCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;s9;s10;s11;s12;;s15;s8s13s14;s4d7;;d8;;;s5s15;s8s16;s6s7;s7s19d21d22;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;-.0118,5.0058,0;2.9852,6.0146,0;-3.0148,5.9969,0;1.9852,6.0117,0;-2.0148,5.9999,0;.9852,6.0087,0;-1.0148,6.0028,0;-.8705,2.5032,0;-.8734,3.5032,0;-.0148,6.0058,0;2.6938,-.3125,0;5.2858,.5024,0;.8557,4.5083,0;4.2857,1.5024,0;4.2859,-.4976,0;-.8675,1.5032,0;-.8764,4.5032,0;2.6938,1.3169,0;4.2858,.5024,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;2.9867,5.5146,0;2.9837,6.5146,0;3.4852,6.0161,0;-3.0162,6.4969,0;-3.0133,5.4969,0;-3.5148,5.9954,0;1.9837,6.5117,0;1.9867,5.5117,0;-2.0133,5.4999,0;-2.0162,6.4999,0;.9837,6.5087,0;.9867,5.5087,0;-1.0133,5.5028,0;-1.0162,6.5028,0;-1.3705,2.5018,0;-.3705,2.5047,0;-.3734,3.5047,0;-1.3734,3.5018,0;-.0162,6.5058,0;5.5358,.9354,0;5.5358,.0694,0;
Duplicates	CHEMBL108381
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108381.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108381.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108381.sdf